Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)=FULL/aug-cc-pVDZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.663 | 0.166 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClOF3 | Chlorine trifluoride oxide | 1.471 |
Highest value | HClO3 | Chloric Acid | 2.202 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.640 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.543 | 1 | 2 |
HOCl | hypochlorous acid | 1.745 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.618 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.656 | 1 | 2 |
1.656 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.558 | 1 | 2 |
1.558 | 1 | 3 | ||
FClO | chlorosyl fluoride | 1.556 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.726 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.792 | 1 | 3 |
1.792 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.499 | 1 | 3 |
1.499 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.746 | 1 | 2 |
HClO3 | Chloric Acid | 1.812 | 1 | 2 |
2.202 | 1 | 3 | ||
1.524 | 1 | 4 | ||
ClOF3 | Chlorine trifluoride oxide | 1.471 | 1 | 2 |